(2-methylsulfonylacetyl) 2-methylsulfonylacetate

C6H10O7S2 — CID 54337400

IUPAC(2-methylsulfonylacetyl) 2-methylsulfonylacetate
SMILESCS(=O)(=O)CC(=O)OC(=O)CS(C)(=O)=O
InChIInChI=1S/C6H10O7S2/c1-14(9,10)3-5(7)13-6(8)4-15(2,11)12/h3-4H2,1-2H3
InChIKeyTWLTXNZKKMQKFV-UHFFFAOYSA-N
MW258.27 g/mol
LogP-1.85
Rot. Bonds4

About (2-methylsulfonylacetyl) 2-methylsulfonylacetate

(2-methylsulfonylacetyl) 2-methylsulfonylacetate (PubChem CID 54337400) has the molecular formula C6H10O7S2 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2-methylsulfonylacetyl) 2-methylsulfonylacetate.

Molecular Properties

Compound Name(2-methylsulfonylacetyl) 2-methylsulfonylacetate
PubChem CID54337400
Molecular FormulaC6H10O7S2
Molecular Weight258.27 g/mol
Exact Mass257.99
IUPAC Name(2-methylsulfonylacetyl) 2-methylsulfonylacetate
SMILESCS(=O)(=O)CC(=O)OC(=O)CS(C)(=O)=O
InChIInChI=1S/C6H10O7S2/c1-14(9,10)3-5(7)13-6(8)4-15(2,11)12/h3-4H2,1-2H3
InChIKeyTWLTXNZKKMQKFV-UHFFFAOYSA-N
XLogP-1.85
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylacetyl) 2-methylsulfonylacetate?
The IUPAC name of (2-methylsulfonylacetyl) 2-methylsulfonylacetate (CID 54337400) is (2-methylsulfonylacetyl) 2-methylsulfonylacetate.
What is the SMILES notation for (2-methylsulfonylacetyl) 2-methylsulfonylacetate?
The canonical SMILES for (2-methylsulfonylacetyl) 2-methylsulfonylacetate is CS(=O)(=O)CC(=O)OC(=O)CS(C)(=O)=O.
What is the InChIKey of (2-methylsulfonylacetyl) 2-methylsulfonylacetate?
The InChIKey is TWLTXNZKKMQKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7S2/c1-14(9,10)3-5(7)13-6(8)4-15(2,11)12/h3-4H2,1-2H3.
What are the key properties of (2-methylsulfonylacetyl) 2-methylsulfonylacetate?
(2-methylsulfonylacetyl) 2-methylsulfonylacetate has a molecular weight of 258.27 g/mol, XLogP of -1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylacetyl) 2-methylsulfonylacetate is sourced from PubChem (CID 54337400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).